Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T20891 Target Info
Target Name Phosphoinositide dependent protein kinase-1 (PDPK1)
Synonyms PDK1; HPDK1; 3-phosphoinositide-dependent protein kinase 1; 3-Phosphoinositide-dependent kinase-1; 3'-phosphoinositide dependent kinase 1
Target Type Clinical trial Target
Gene Name PDPK1
Biochemical Class Kinase
UniProt ID
PDPK1_HUMAN
Ligand General Information  Top
Ligand Name PDK1 inhibitor Ligand Info
Canonical SMILES C1=CC=C(C=C1)C(COC2=CC3=C(C=C2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)CC5=CC(=C(C=C5)F)F
InChI 1S/C28H22F2N4O4/c29-21-10-8-17(13-22(21)30)15-34-12-4-7-20(27(34)36)26(35)31-25(18-5-2-1-3-6-18)16-38-19-9-11-23-24(14-19)33-28(37)32-23/h1-14,25H,15-16H2,(H,31,35)(H2,32,33,37)/t25-/m0/s1
InChIKey GCWCGSPBENFEPE-VWLOTQADSA-N
PubChem Compound ID 49766501
Drug Binding Sites of Target  Top
PDB ID: 3QC4      PDK1 in complex with DFG-OUT inhibitor xxx
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [1]
PDB Sequence
KKRPEDFKFG
85
KILGEGSFST
95
VVLARELATS
105
REYAIKILEK
115
RHIIKENKVP
125

YVTRERDVMS
135
RLDHPFFVKL
145
YFTFQDDEKL
155
YFGLSYAKNG
165
ELLKYIRKIG
175

SFDETCTRFY
185
TAEIVSALEY
195
LHGKGIIHRD
205
LKPENILLNE
215
DMHIQITDFG
225

TAKVLSANFV
243
GTAQYVSPEL
253
LTEKSACKSS
263
DLWALGCIIY
273
QLVAGLPPFR
283

AGNEYLIFQK
293
IIKLEYDFPA
303
AFFPKARDLV
313
EKLLVLDATK
323
RLGCEEMEGY
333

GPLKAHPFFE
343
SVTWENLHQQ
353
TPPKLT
Residue
Distance (Å)
LEU88
3.923
GLY91
3.773
SER92
4.182
SER94
3.330
VAL96
4.023
ALA109
3.335
LYS111
3.123
PRO125
3.863
TYR126
3.569
MET134
3.385
SER135
3.700
LEU137
3.630
PHE142
3.422
VAL143
3.313
LYS144
4.753
LEU145
4.405
Residue
Distance (Å)
LEU159
3.211
SER160
2.870
TYR161
3.587
ALA162
2.846
LEU196
3.545
ILE201
3.703
ILE202
4.710
HIS203
3.179
LEU212
3.242
ILE221
3.377
THR222
3.243
ASP223
2.943
PHE224
3.495
GLY225
3.317
ALA227
3.008
PDB ID: 3NAX      PDK1 in complex with inhibitor MP7
Method X-ray diffraction Resolution 1.75 Å Mutation No [2]
PDB Sequence
KKRPEDFKFG
85
KILGEGSFST
95
VVLARELATS
105
REYAIKILEK
115
RHIIKENKVP
125

YVTRERDVMS
135
RLDHPFFVKL
145
YFTFQDDEKL
155
YFGLSYAKNG
165
ELLKYIRKIG
175

SFDETCTRFY
185
TAEIVSALEY
195
LHGKGIIHRD
205
LKPENILLNE
215
DMHIQITDFG
225

TAKVLSPESK
235
QARAQYVSPE
252
LLTEKSACKS
262
SDLWALGCII
272
YQLVAGLPPF
282

RAGNEYLIFQ
292
KIIKLEYDFP
302
EKFFPKARDL
312
VEKLLVLDAT
322
KRLGCEEMEG
332

YGPLKAHPFF
342
ESVTWENLHQ
352
QTPPKLTA
Residue
Distance (Å)
LEU88
3.952
GLY91
3.412
SER92
4.436
SER94
3.661
VAL96
4.022
ALA109
3.255
LYS111
2.679
PRO125
3.703
TYR126
3.403
MET134
3.545
SER135
4.295
LEU137
4.195
PHE142
3.360
VAL143
3.269
LEU145
4.654
Residue
Distance (Å)
LEU159
3.426
SER160
2.824
TYR161
3.423
ALA162
2.819
LEU196
3.372
ILE201
3.737
ILE202
4.803
HIS203
3.308
LEU212
3.292
ILE221
3.390
THR222
3.784
ASP223
2.947
PHE224
3.427
GLY225
3.475
ALA227
3.194
References  Top
REF 1 Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery. Bioorg Med Chem Lett. 2011 May 15;21(10):3078-83.
REF 2 Genetic and pharmacological inhibition of PDK1 in cancer cells: characterization of a selective allosteric kinase inhibitor. J Biol Chem. 2011 Feb 25;286(8):6433-48.

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